PubChemLite - 3-[(2e,4z,6e,8e,10e,12e,14e,16z,18e)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)C2(CC(=O)CC2(C)C)C)\C)/C

InChI

InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

InChIKey

RSVFJNWBMXVMGE-QGLVDCRNSA-N

Compound name

3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	583.41458	246.9
[M+Na]+	605.39652	250.3
[M+NH4]+	600.44112	240.5
[M+K]+	621.37046	239.8
[M-H]-	581.40002	244.3
[M+Na-2H]-	603.38197	246.5
[M]+	582.40675	246.3
[M]-	582.40785	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41458

246.9

[M+Na]+

605.39652

250.3

[M+NH4]+

600.44112

240.5

[M+K]+

621.37046

239.8

[M-H]-

581.40002

244.3

[M+Na-2H]-

603.38197

246.5

[M]+

582.40675

246.3

[M]-

582.40785

246.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[(2e,4z,6e,8e,10e,12e,14e,16z,18e)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe